2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate

C18H38NO10PS — CID 90784070

IUPAC2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCC(C)(C)C(=O)OCCOP(=O)(O)O
InChIInChI=1S/C10H21NO4S.C8H17O6P/c1-6-9(2,3)8(12)11-10(4,5)7-16(13,14)15;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12/h6-7H2,1-5H3,(H,11,12)(H,13,14,15);4-6H2,1-3H3,(H2,10,11,12)
InChIKeyPYXMSAAPSPKLFN-UHFFFAOYSA-N
MW491.54 g/mol
LogP2.28
Rot. Bonds11

About 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate

2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate (PubChem CID 90784070) has the molecular formula C18H38NO10PS and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate
PubChem CID90784070
Molecular FormulaC18H38NO10PS
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Name2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCC(C)(C)C(=O)OCCOP(=O)(O)O
InChIInChI=1S/C10H21NO4S.C8H17O6P/c1-6-9(2,3)8(12)11-10(4,5)7-16(13,14)15;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12/h6-7H2,1-5H3,(H,11,12)(H,13,14,15);4-6H2,1-3H3,(H2,10,11,12)
InChIKeyPYXMSAAPSPKLFN-UHFFFAOYSA-N
XLogP2.28
TPSA176.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate
CID 159324513
2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 23528087
2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid
CID 91054062
2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate
CID 89410310
2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
CID 91582166
2-methylsulfonylethyl 2,2-dimethylbutanoate
CID 118346136
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
CID 58836329
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 90223739
4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
CID 153447261
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate (CID 90784070) is 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)NC(C)(C)CS(=O)(=O)O.CCC(C)(C)C(=O)OCCOP(=O)(O)O.
What is the InChIKey of 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate?
The InChIKey is PYXMSAAPSPKLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S.C8H17O6P/c1-6-9(2,3)8(12)11-10(4,5)7-16(13,14)15;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12/h6-7H2,1-5H3,(H,11,12)(H,13,14,15);4-6H2,1-3H3,(H2,10,11,12).
What are the key properties of 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate?
2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate has a molecular weight of 491.54 g/mol, XLogP of 2.28, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 90784070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).